(3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H14F3N3O3S — CID 120951463

IUPAC(3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2csc(-c3cccnc3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H14F3N3O3S/c17-16(18,19)12-7-22(6-11(12)15(24)25)13(23)4-10-8-26-14(21-10)9-2-1-3-20-5-9/h1-3,5,8,11-12H,4,6-7H2,(H,24,25)/t11-,12-/m1/s1
InChIKeyUIWNSNVLXGARBV-VXGBXAGGSA-N
MW385.37 g/mol
LogP2.47
Rot. Bonds4

About (3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951463) has the molecular formula C16H14F3N3O3S and a molecular weight of 385.37 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951463
Molecular FormulaC16H14F3N3O3S
Molecular Weight385.37 g/mol
Exact Mass385.07
IUPAC Name(3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2csc(-c3cccnc3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H14F3N3O3S/c17-16(18,19)12-7-22(6-11(12)15(24)25)13(23)4-10-8-26-14(21-10)9-2-1-3-20-5-9/h1-3,5,8,11-12H,4,6-7H2,(H,24,25)/t11-,12-/m1/s1
InChIKeyUIWNSNVLXGARBV-VXGBXAGGSA-N
XLogP2.47
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951463) is (3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cc2csc(-c3cccnc3)n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UIWNSNVLXGARBV-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H14F3N3O3S/c17-16(18,19)12-7-22(6-11(12)15(24)25)13(23)4-10-8-26-14(21-10)9-2-1-3-20-5-9/h1-3,5,8,11-12H,4,6-7H2,(H,24,25)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 385.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).